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Crystal-melt interface stresses: atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber
1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
Summary
This study computed crystal-melt interface stress for Lennard-Jones alloys, silicon, and nickel. Interface stress was negative for LJ alloys and positive for silicon, with values for silicon relating to interfacial free energy.
Area of Science:
- Materials Science
- Computational Physics
- Thermodynamics
Background:
- Understanding crystal-melt interface stress is crucial for predicting material behavior during phase transitions.
- Previous studies have explored interfacial properties, but comprehensive data on interface stress across different material models is limited.
Purpose of the Study:
- To compute and analyze the crystal-melt interface stress (f) for a model Lennard-Jones (LJ) binary alloy system.
- To investigate interface stress in elemental Silicon (Si) and Nickel (Ni) using established many-body potentials.
- To compare computed interface stress values with interfacial free energy (gamma) and discuss trends.
Main Methods:
- Employing molecular-dynamics and Monte Carlo simulations.
- Utilizing a model Lennard-Jones potential for binary alloys.
- Applying the Stillinger-Weber potential for Si and the embedded-atom-method (EAM) potential for Ni.
Main Results:
- Negative interface stress was observed for LJ alloys in the (100) orientation, deviating slightly from linearity with composition.
- Positive interface stress was found for Si: f{100}=(380+/-30)mJ/m{2} and f{111}=(300+/-10)mJ/m{2}.
- For Ni, the (100) interface stress was significantly lower than interfacial free energy, f{100}=(22+/-74)mJ/m{2}.
Conclusions:
- The study provides quantitative data on crystal-melt interface stress for diverse material models.
- Observed trends in interface stress are discussed qualitatively, offering insights into atomic interactions at interfaces.
- Results highlight the varying relationship between interface stress and interfacial free energy across different systems.
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